Continuous-Molecular Approach to Modeling of Nanostructures
The continuous–molecular description of nanoscale systems (or nanoscale domains of representative volume elements RVE embedded into a continuum) presents a family of modeling methods which constitute a bridge (link) between molecular dynamics and continuum mechanics. It combines the molecular structure of the material with the continuum mechanics model taking intermolecular effects into account. Molecular dynamics treats the set of molecules as a system of material points subjected to intermolecular forces resulting from the interatomic potential. The potential is determined experimentally or results from quantum mechanics calculations. Nanostructures are material systems in which at least one dimension is in the range of nanometers.
The rapid and intensive development of highly advanced technologies and materials in the last decades, and...
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